ChemSpider 2D Image | 1-[(4R)-3,6-Dimethyl-2-oxohexahydro-4-pyrimidinyl]-3-methylurea | C8H16N4O2

1-[(4R)-3,6-Dimethyl-2-oxohexahydro-4-pyrimidinyl]-3-methylurea

  • Molecular FormulaC8H16N4O2
  • Average mass200.238 Da
  • Monoisotopic mass200.127319 Da
  • ChemSpider ID17460815

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-[(4R)-3,6-Dimethyl-2-oxohexahydro-4-pyrimidinyl]-3-methylharnstoff [German] [ACD/IUPAC Name]
1-[(4R)-3,6-Dimethyl-2-oxohexahydro-4-pyrimidinyl]-3-methylurea [ACD/IUPAC Name]
1-[(4R)-3,6-Diméthyl-2-oxohexahydro-4-pyrimidinyl]-3-méthylurée [French] [ACD/IUPAC Name]
Urea, N-[(4R)-hexahydro-3,6-dimethyl-2-oxo-4-pyrimidinyl]-N'-methyl- [ACD/Index Name]
1-[(4R)-3,6-dimethyl-2-oxo-1,3-diazinan-4-yl]-3-methylurea
310407-84-2 [RN]
MCULE-2796988555
MolPort-002-509-441
STOCK1N-03916

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 507.6±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.8±3.0 kJ/mol
    Flash Point: 260.8±24.6 °C
    Index of Refraction: 1.533
    Molar Refractivity: 52.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.90
    ACD/LogD (pH 5.5): -0.67
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.31
    ACD/LogD (pH 7.4): -0.67
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 10.31
    Polar Surface Area: 73 Å2
    Polarizability: 20.6±0.5 10-24cm3
    Surface Tension: 46.6±5.0 dyne/cm
    Molar Volume: 167.7±5.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-007  (Modified Grain method)
    Subcooled liquid VP: 1.08E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.033e+004
       log Kow used: -1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.352E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.15  (KowWin est)
  Log Kaw used:  -15.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6522
   Biowin2 (Non-Linear Model)     :   0.5412
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7567  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5588  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1623
   Biowin6 (MITI Non-Linear Model):   0.0384
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5563
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00144 Pa (1.08E-005 mm Hg)
  Log Koa (Koawin est  ): 14.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00208 
       Octanol/air (Koa) model:  29.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.07 
       Mackay model           :  0.143 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.5910 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.268 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.25
      Log Koc:  1.636 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.794E+013  hours   (2.414E+012 days)
    Half-Life from Model Lake :  6.32E+014  hours   (2.633E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.69e-010       4.54         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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